2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid

C8H8BrNO4 — CID 86590395

IUPAC2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1(Br)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO4/c9-8(5-7(11)12)4-2-1-3-6(8)10(13)14/h1-4,6H,5H2,(H,11,12)
InChIKeyJSZXNPUIKOJWLZ-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.37
Rot. Bonds3

About 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid

2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 86590395) has the molecular formula C8H8BrNO4 and a molecular weight of 262.06 g/mol. Its IUPAC name is 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID86590395
Molecular FormulaC8H8BrNO4
Molecular Weight262.06 g/mol
Exact Mass260.96
IUPAC Name2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid
SMILESO=C(O)CC1(Br)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H8BrNO4/c9-8(5-7(11)12)4-2-1-3-6(8)10(13)14/h1-4,6H,5H2,(H,11,12)
InChIKeyJSZXNPUIKOJWLZ-UHFFFAOYSA-N
XLogP1.37
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
CID 174717778
1-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-nitrocyclohexa-2,4-diene-1-carboxamide
CID 18186700
6-fluoro-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 87391076
2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
CID 54451374
6-nitro-1-(1H-1,2,4-triazol-5-yl)cyclohexa-2,4-dien-1-amine
CID 142672755
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 86610496
5,8-dinitrocycloocta-1,3,6-triene
CID 71350122
1-(1-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-2-one
CID 141440234
(E)-3-(6-bromo-6-ethoxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 67321133
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70574562
1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 175697353
1-nitro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 141316475

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid (CID 86590395) is 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid is O=C(O)CC1(Br)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is JSZXNPUIKOJWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO4/c9-8(5-7(11)12)4-2-1-3-6(8)10(13)14/h1-4,6H,5H2,(H,11,12).
What are the key properties of 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid?
2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 262.06 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-6-nitrocyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 86590395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).